Calculations suggest facile hydrogen release from water using boranes and alanes as catalysts
Producing H2 from water is a very challenging task. Using quantum chemical calculations
with the MP2 and CCSD (T) methods and the aug-cc-pVnZ basis sets (extrapolated to CBS),
we investigated the possibilities of B2H6, AlH3, Al2H6 and AlH3BH3 to act as catalysts in
the reactions that split water. Hydrogen production from H2O is greatly accelerated in the
presence of alane, dialane or borane–alane in such a way that reaction H2O+ Al2H6 is a
nearly spontaneous process. The main catalytic effect of AlH3 arises from the occurrence of …
with the MP2 and CCSD (T) methods and the aug-cc-pVnZ basis sets (extrapolated to CBS),
we investigated the possibilities of B2H6, AlH3, Al2H6 and AlH3BH3 to act as catalysts in
the reactions that split water. Hydrogen production from H2O is greatly accelerated in the
presence of alane, dialane or borane–alane in such a way that reaction H2O+ Al2H6 is a
nearly spontaneous process. The main catalytic effect of AlH3 arises from the occurrence of …
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